3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide

C23H25N7O2 — CID 46891049

IUPAC3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide
SMILESCn1cnc2c(NCCCO)nc(-c3cccc(C(=O)NCCc4cccnc4)c3)nc21
InChIInChI=1S/C23H25N7O2/c1-30-15-27-19-21(25-10-4-12-31)28-20(29-22(19)30)17-6-2-7-18(13-17)23(32)26-11-8-16-5-3-9-24-14-16/h2-3,5-7,9,13-15,31H,4,8,10-12H2,1H3,(H,26,32)(H,25,28,29)
InChIKeyRVHIVHLTUHBNTF-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.19
Rot. Bonds9

About 3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide

3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide (PubChem CID 46891049) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound Name3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide
PubChem CID46891049
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide
SMILESCn1cnc2c(NCCCO)nc(-c3cccc(C(=O)NCCc4cccnc4)c3)nc21
InChIInChI=1S/C23H25N7O2/c1-30-15-27-19-21(25-10-4-12-31)28-20(29-22(19)30)17-6-2-7-18(13-17)23(32)26-11-8-16-5-3-9-24-14-16/h2-3,5-7,9,13-15,31H,4,8,10-12H2,1H3,(H,26,32)(H,25,28,29)
InChIKeyRVHIVHLTUHBNTF-UHFFFAOYSA-N
XLogP2.19
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide?
The IUPAC name of 3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide (CID 46891049) is 3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for 3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide?
The canonical SMILES for 3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide is Cn1cnc2c(NCCCO)nc(-c3cccc(C(=O)NCCc4cccnc4)c3)nc21.
What is the InChIKey of 3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide?
The InChIKey is RVHIVHLTUHBNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-30-15-27-19-21(25-10-4-12-31)28-20(29-22(19)30)17-6-2-7-18(13-17)23(32)26-11-8-16-5-3-9-24-14-16/h2-3,5-7,9,13-15,31H,4,8,10-12H2,1H3,(H,26,32)(H,25,28,29).
What are the key properties of 3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide?
3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 431.50 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 46891049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).